Amy Jystad

Pacific Northwest National Laboratory

0000-0002-1065-9613

Projects

Computationally-driven discovery and identification of small molecules in biological systems

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Jamie Nunez

In this project we will build the critical tools for an eventual full standards-free (e.g. computation derived identification libraries) and library-free (i.e. de novo) small molecule identification…

Backfilling the Natural Products Magnetic Resonance Database with DFT Calculated NMR Chemical Shifts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Ryan Renslow

The gold standard for unequivocal identification of a novel natural product (NP) or other small molecule is structure elucidation by NMR spectroscopy. Although, over 100,000 natural products have…

Computationally-driven discovery and identification of small molecules in biological systems

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Ryan Renslow

In this project we will build the critical tools for an eventual full standards-free (e.g. computation derived identification libraries) and library-free (i.e. de novo) small molecule identification…